ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate

C19H17N3O4S2 — CID 9150273

IUPACethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C19H17N3O4S2/c1-3-25-17(23)14-11-20-19(27-2)22-16(14)21-12-6-4-7-13(10-12)26-18(24)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyXXOVJTJEACMYNW-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.40
Rot. Bonds7

About ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate (PubChem CID 9150273) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
PubChem CID9150273
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Nameethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C19H17N3O4S2/c1-3-25-17(23)14-11-20-19(27-2)22-16(14)21-12-6-4-7-13(10-12)26-18(24)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyXXOVJTJEACMYNW-UHFFFAOYSA-N
XLogP4.40
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate
CID 123150914
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate (CID 9150273) is ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate?
The InChIKey is XXOVJTJEACMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-3-25-17(23)14-11-20-19(27-2)22-16(14)21-12-6-4-7-13(10-12)26-18(24)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 9150273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).